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Author SHA1 Message Date
HannesStark
f9f2121d9d fix 2022-12-16 17:59:15 -05:00
HannesStark
452b7f7713 debug 2022-12-16 17:55:38 -05:00
HannesStark
cd98700f42 add additional logging to avoid confusion that repeatedly occurred 2022-11-20 13:11:19 -05:00
HannesStark
7d1768a505 raise error if no complexes could be preprocessed instead of saving the empty list to the pickle file since users were getting confused 2022-11-20 12:56:24 -05:00
HannesStark
4fb49bbf2b better log messaging 2022-11-18 09:30:18 -05:00
Hannes Stärk
d615844a55 Update README.md 2022-11-18 08:58:36 -05:00
Gabriele Corso
724da9406b logs for cache 2022-11-16 14:40:09 -05:00
Gabriele Corso
5393a8cafc fix confidence ckpt and improve memory 2022-11-16 14:13:42 -05:00
Gabriele Corso
4c60e5b7ee fix center convolution index #34 2022-11-16 14:00:39 -05:00
HannesStark
f8d67b5b2b correct skipping of complexes in inference from files 2022-10-26 08:38:32 -04:00
HannesStark
b1b9b46541 improve logging 2022-10-26 08:35:32 -04:00
HannesStark
c32ec5b433 add logging to eval-files.py 2022-10-26 08:31:49 -04:00
HannesStark
21fadc2a37 skip molecules if preprocessing ligands does not work out. 2022-10-25 17:41:45 -04:00
HannesStark
cdb6a0e8cb skip molecules if preprocessing ligands does not work out. 2022-10-25 17:40:26 -04:00
HannesStark
b60807224f fix user inference mistake that Rachel found 2022-10-25 17:14:28 -04:00
HannesStark
4cd8ee1bb9 add more logging 2022-10-25 16:58:13 -04:00
Gabriele Corso
63f9c33afa raise instead of return #26 2022-10-23 22:22:10 -04:00
HannesStark
a6c527536d remove debugging raise in the inference file 2022-10-14 17:30:46 -04:00
Hannes Stärk
5cf22913e1 correct num predictions in the readme 2022-10-14 17:04:40 -04:00
Gabriele Corso
2221adbeb3 Fixed the inference script 2022-10-13 09:22:36 -07:00
Gabriele Corso
be1dcde594 Update README.md 2022-10-12 11:04:07 -07:00
Hannes Stärk
6795f8f2e2 Remove unnecessary parameters from readme confidence train 2022-10-11 10:01:15 -04:00
Gabriele Corso
7b68ba2483 Update README.md 2022-10-10 14:55:39 -07:00
Gabriele Corso
d935c51c64 Update README.md 2022-10-09 21:05:33 -07:00
HannesStark
1754dfbaf7 fix typo 2022-10-09 20:54:20 -04:00
HannesStark
c56d0d3632 different paper number reproduction 2022-10-09 20:54:20 -04:00
Bowen Jing
80c374e99b Merge pull request #16 from yufengwhy/main 
fix data protein_ligand_example_csv
 2022-10-09 07:11:35 -04:00
yufeng.yu
664f0e0d19 fix data protein_ligand_example_csv 2022-10-08 17:43:38 +08:00
Gabriele Corso
f6094e7471 remove unwanted raise #13 2022-10-07 18:33:34 -04:00
HannesStark
0b3a1f8d1a fix lm embedding preparation file if protein was not preprocessed 2022-10-07 09:06:37 -04:00
Hannes Stärk
7178a57aa1 Remove separate schedule arguments from readme 2022-10-07 08:07:55 -04:00
Hannes Stärk
d6a10b5724 Update Zenodo Link to point to the newer dataset version 2022-10-07 08:04:19 -04:00
Gabriele Corso
addd0e9756 avoid failure in case of unreadable molecules 2022-10-06 19:00:20 -04:00
Gabriele Corso
7c1117ec6c Merge pull request #7 from duerrsimon/patch-1 
Update process_mols.py
 2022-10-06 18:25:55 -04:00
Simon Duerr
6f19de8af4 Update process_mols.py 
This fixes #3 by providing a clearer error message.
The program should exit because it will throw an error when `RemoveAllConformers()` is called on `None`
 2022-10-06 13:13:37 -07:00
HannesStark
0f9c419107 improve README 2022-10-05 16:42:49 -04:00
HannesStark
7efe528abd fix old parameter names in README 2022-10-05 16:34:47 -04:00
Gabriele Corso
a60b3b7380 Create LICENSE 2022-10-04 23:44:32 -07:00
Gabriele Corso
0da902786b Update README.md 2022-10-04 23:42:54 -07:00
Gabriele Corso
ac5612da4f first commit 2022-10-04 20:11:55 -04:00